ethyl (E)-2-diethoxyphosphorylbut-2-enoate

C10H19O5P — CID 6272114

IUPACethyl (E)-2-diethoxyphosphorylbut-2-enoate
SMILESC/C=C(\C(=O)OCC)P(=O)(OCC)OCC
InChIInChI=1S/C10H19O5P/c1-5-9(10(11)13-6-2)16(12,14-7-3)15-8-4/h5H,6-8H2,1-4H3/b9-5+
InChIKeyLKGVVQTVNFFWAT-WEVVVXLNSA-N
MW250.23 g/mol
LogP2.72
Rot. Bonds7

About ethyl (E)-2-diethoxyphosphorylbut-2-enoate

ethyl (E)-2-diethoxyphosphorylbut-2-enoate (PubChem CID 6272114) has the molecular formula C10H19O5P and a molecular weight of 250.23 g/mol. Its IUPAC name is ethyl (E)-2-diethoxyphosphorylbut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-diethoxyphosphorylbut-2-enoate
PubChem CID6272114
Molecular FormulaC10H19O5P
Molecular Weight250.23 g/mol
Exact Mass250.10
IUPAC Nameethyl (E)-2-diethoxyphosphorylbut-2-enoate
SMILESC/C=C(\C(=O)OCC)P(=O)(OCC)OCC
InChIInChI=1S/C10H19O5P/c1-5-9(10(11)13-6-2)16(12,14-7-3)15-8-4/h5H,6-8H2,1-4H3/b9-5+
InChIKeyLKGVVQTVNFFWAT-WEVVVXLNSA-N
XLogP2.72
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.23
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-diethoxyphosphorylbut-2-enoate?
The IUPAC name of ethyl (E)-2-diethoxyphosphorylbut-2-enoate (CID 6272114) is ethyl (E)-2-diethoxyphosphorylbut-2-enoate.
What is the SMILES notation for ethyl (E)-2-diethoxyphosphorylbut-2-enoate?
The canonical SMILES for ethyl (E)-2-diethoxyphosphorylbut-2-enoate is C/C=C(\C(=O)OCC)P(=O)(OCC)OCC.
What is the InChIKey of ethyl (E)-2-diethoxyphosphorylbut-2-enoate?
The InChIKey is LKGVVQTVNFFWAT-WEVVVXLNSA-N. The full InChI is InChI=1S/C10H19O5P/c1-5-9(10(11)13-6-2)16(12,14-7-3)15-8-4/h5H,6-8H2,1-4H3/b9-5+.
What are the key properties of ethyl (E)-2-diethoxyphosphorylbut-2-enoate?
ethyl (E)-2-diethoxyphosphorylbut-2-enoate has a molecular weight of 250.23 g/mol, XLogP of 2.72, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-diethoxyphosphorylbut-2-enoate is sourced from PubChem (CID 6272114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).